Do not recommend conda in docs (#288)

* Do not recommend conda in docs * Update * Update .github/workflows/CI.yaml Co-authored-by: Josh A. Mitchell <[email protected]> --------- Co-authored-by: Josh A. Mitchell <[email protected]>
openforcefield · Oct 23, 2023 · 253c625 · 253c625
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diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
@@ -63,8 +63,8 @@ jobs:
       - name: Conda Environment Information
         shell: bash -l {0}
         run: |
-          conda info
-          conda list
+          micromamba info
+          micromamba list
 
       - name: Run Tests
         shell: bash -l {0}

diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md
@@ -13,7 +13,7 @@ git clone https://github.com/openforcefield/openff-bespokefit.git
 cd openff-bespokefit
 mamba env create --file devtools/conda-envs/test-env.yaml --name bespokefit-dev
 mamba env update --file devtools/conda-envs/docs-env.yaml --name bespokefit-dev
-conda activate bespokefit-dev
+mamba activate bespokefit-dev
 pip install -e .
 ```
 

diff --git a/docs/getting-started/installation.md b/docs/getting-started/installation.md
@@ -53,8 +53,7 @@ mamba install -c psi4 -c conda-forge -c defaults psi4
 [Psi4]: https://psicode.org/
 
 :::{warning}
-There is an incompatibility between the AmberTools and Psi4 conda packages on Mac, and it is not possible to
-create a working conda environment containing both. 
+There are some incompatibilities between the AmberTools and Psi4 conda packages on macOS, and it may not be possible to create a working conda environment containing both.
 :::
 
 :::{note}

diff --git a/docs/getting-started/quick-start.md b/docs/getting-started/quick-start.md
@@ -12,12 +12,12 @@ field parameters trained to accurately capture the important features and phenom
 It produces bespoke torsion parameters that have been trained to capture as closely as possible the torsion profiles of
 the rotatable bonds in the target molecule, which collectively have a large impact on conformational preferences.
 
-The recommended way to install `openff-bespokefit` is via the `conda` package manager. There are several optional
+The recommended way to install `openff-bespokefit` is via the `mamba` package manager. There are several optional
 dependencies, and a good starting environment is:
 
 ```shell
-conda create -n bespokefit -y -c conda-forge mamba python=3.9
-conda activate bespokefit 
+mamba create -n bespokefit -y -c conda-forge mamba python=3.9
+mamba activate bespokefit 
 mamba install -y -c conda-forge openff-bespokefit xtb-python ambertools 
 ```
 

diff --git a/openff/bespokefit/workflows/bespoke.py b/openff/bespokefit/workflows/bespoke.py
@@ -76,7 +76,7 @@ class BespokeWorkflowFactory(ClassBase):
     initial_force_field: str = Field(
         "openff_unconstrained-2.0.0.offxml",
         description="The name of the unconstrained force field to use as a starting "
-        "point for optimization. The force field must be conda installed.",
+        "point for optimization. The force field must be installed with conda/mamba.",
     )
 
     optimizer: Union[str, OptimizerSchema] = Field(